[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

C43H58N4O12 — CID 136952190

About [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 136952190) has the molecular formula C43H58N4O12 and a molecular weight of 822.95 g/mol. Its IUPAC name is [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• PubChem CID: 136952190
• Molecular Formula: C43H58N4O12
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.41
• IUPAC Name: [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(/C=N/N3CCN(C)CC3)c(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(OC=C[C@H](CO)[C@H]1C)C4=O
• InChI: InChI=1S/C43H58N4O12/c1-21-11-10-12-22(2)42(56)45-33-29(19-44-47-16-14-46(9)15-17-47)37(53)30-31(38(33)54)36(52)26(6)40-32(30)41(55)43(8,59-40)57-18-13-28(20-48)23(3)39(58-27(7)49)25(5)35(51)24(4)34(21)50/h10-13,18-19,21,23-25,28,34-35,39,48,50-54H,14-17,20H2,1-9H3,(H,45,56)/b11-10+,18-13?,22-12-,44-19+/t21-,23+,24+,25+,28+,34-,35+,39+,43-/m0/s1
• InChIKey: FDMGSTDXWWNIJQ-XNVMMVKESA-N
• XLogP: 3.93
• TPSA: 231.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The IUPAC name of [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 136952190) is [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The canonical SMILES for [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2c(/C=N/N3CCN(C)CC3)c(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(OC=C[C@H](CO)[C@H]1C)C4=O.

What is the InChIKey of [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The InChIKey is FDMGSTDXWWNIJQ-XNVMMVKESA-N. The full InChI is InChI=1S/C43H58N4O12/c1-21-11-10-12-22(2)42(56)45-33-29(19-44-47-16-14-46(9)15-17-47)37(53)30-31(38(33)54)36(52)26(6)40-32(30)41(55)43(8,59-40)57-18-13-28(20-48)23(3)39(58-27(7)49)25(5)35(51)24(4)34(21)50/h10-13,18-19,21,23-25,28,34-35,39,48,50-54H,14-17,20H2,1-9H3,(H,45,56)/b11-10+,18-13?,22-12-,44-19+/t21-,23+,24+,25+,28+,34-,35+,39+,43-/m0/s1.

What are the key properties of [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

[(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 822.95 g/mol, XLogP of 3.93, 4 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-(hydroxymethyl)-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 136952190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).